[Pb(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid(-2H))(H2O)](n) | 1309352-76-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [Pb(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid(-2H))(H2O)](n)
• 英文别名: [Ph(Hiso)(H2O)](n)
• CAS: 1309352-76-8
• 化学式: C₅H₂N₂O₄*H₂O*Pb
• 分子量: 379.297
• InChiKey: OXAJHPCYZACTRO-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.15
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  135.66
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  脲嘧啶-5-羧酸 、 水 、 lead(II) chloride 在 NaOH 作用下， 以 水 为溶剂， 以70%的产率得到[Pb(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid(-2H))(H2O)](n)
  参考文献：
  名称：

  Two lead(II) 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate complexes exhibiting different topologies and fluorescent properties

  摘要：

  The reactions of PbCl2 with 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (H(3)iso) gave two complexes [Pb(H(2)iso)(2)(H2O)](n) (1) and [Pb(Hiso)(H2P)](n). (2), which were characterized by IR spectroscopy, elemental analysis, thermogravimetric analysis, powder X-ray diffraction and single crystal X-ray diffraction analysis. The two complexes display different topologies. 1 shows a three-dimensional framework with the Schlafli symbol (4.8(5))(4.8(2)) no matter if the weak Pb-O bonds are included or not. However, 2 presents a 3,3-connected two-dimensional sheet with the Schlafli symbol (4.8(2))(4.8(2)) based on the calculation of only the normal Pb-O bonds and a 5,5-connected 3D network with the Schlafli symbol (4(15).6(4))(4(4).6(8).8(2)) when the weak Pb-O bonds are also included. The fluorescent studies reveal an emission attributed to intraligand emission for 1 and an emission assigned to LMCT for 2. (C) 2011 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2011.03.031